4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde

C16H15NO4 — CID 60644504

IUPAC4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde
SMILESCc1cc(C)cc(COc2ccc(C=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15NO4/c1-11-5-12(2)7-14(6-11)10-21-16-4-3-13(9-18)8-15(16)17(19)20/h3-9H,10H2,1-2H3
InChIKeyTULGGYZUFZIKAT-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.60
Rot. Bonds5

About 4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde

4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde (PubChem CID 60644504) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde
PubChem CID60644504
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde
SMILESCc1cc(C)cc(COc2ccc(C=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15NO4/c1-11-5-12(2)7-14(6-11)10-21-16-4-3-13(9-18)8-15(16)17(19)20/h3-9H,10H2,1-2H3
InChIKeyTULGGYZUFZIKAT-UHFFFAOYSA-N
XLogP3.60
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde
CID 62116760
3-nitro-4-propoxybenzaldehyde
CID 28690176
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 55108248
4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde
CID 8951271
4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde
CID 62126534
3-nitro-4-pent-3-ynoxybenzaldehyde
CID 104744033
4-methoxy-3-nitrobenzaldehyde
CID 700608
4-[(4-formyl-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63881950
4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde
CID 43326878
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
2-(4-formyl-2-nitrophenoxy)acetamide
CID 43082663
4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde
CID 28951798

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde (CID 60644504) is 4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde is Cc1cc(C)cc(COc2ccc(C=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde?
The InChIKey is TULGGYZUFZIKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-11-5-12(2)7-14(6-11)10-21-16-4-3-13(9-18)8-15(16)17(19)20/h3-9H,10H2,1-2H3.
What are the key properties of 4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde?
4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde has a molecular weight of 285.30 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde is sourced from PubChem (CID 60644504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).